3-(1,1-dioxo-1λ6,2-thiazolidin-2-yl)benzoic acid

• ChemBase ID: 252831
• Molecular Formular: C10H11NO4S
• Molecular Mass: 241.26364
• Monoisotopic Mass: 241.04087884
• SMILES: S1(=O)(=O)N(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)N1CCCS1(=O)=O
• InChI: InChI=1S/C10H11NO4S/c12-10(13)8-3-1-4-9(7-8)11-5-2-6-16(11,14)15/h1,3-4,7H,2,5-6H2,(H,12,13)
• InChIKey: ULALUMQLLYCRCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)benzoic acid
• IUPAC Traditional name: 3-(1,1-dioxo-1λ^6,2-thiazolidin-2-yl)benzoic acid
• Synonyms: 3-(1,1-dioxidoisothiazolidin-2-yl)benzoic acid

Database IDs

• MDL Number: MFCD09413270
• PubChem SID: 164308741
• PubChem CID: 15111449

CALCULATED PROPERTIES

• Acid pKa: 3.9615486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2781637
• LogD (pH = 7.4): -2.9124398
• Log P: 0.268268
• Molar Refractivity: 57.9143 cm^3
• Polarizability: 22.850012 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.03

Product Information

• Purity: 95%